(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C34H24BrF6N7O2 — CID 163383900

IUPAC(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H24BrF6N7O2/c1-18-13-24-27(17-46(18)30(49)21-9-12-26(35)25(15-21)33(36,37)38)48-29(22(16-42-48)14-19-5-3-2-4-6-19)47(31(24)50)23-10-7-20(8-11-23)28-43-32(45-44-28)34(39,40)41/h2-12,15-16,18H,13-14,17H2,1H3,(H,43,44,45)/t18-/m1/s1
InChIKeyFAIGHBXNXMQXEP-GOSISDBHSA-N
MW756.51 g/mol
LogP7.25
Rot. Bonds5

About (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383900) has the molecular formula C34H24BrF6N7O2 and a molecular weight of 756.51 g/mol. Its IUPAC name is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383900
Molecular FormulaC34H24BrF6N7O2
Molecular Weight756.51 g/mol
Exact Mass755.11
IUPAC Name(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C34H24BrF6N7O2/c1-18-13-24-27(17-46(18)30(49)21-9-12-26(35)25(15-21)33(36,37)38)48-29(22(16-42-48)14-19-5-3-2-4-6-19)47(31(24)50)23-10-7-20(8-11-23)28-43-32(45-44-28)34(39,40)41/h2-12,15-16,18H,13-14,17H2,1H3,(H,43,44,45)/t18-/m1/s1
InChIKeyFAIGHBXNXMQXEP-GOSISDBHSA-N
XLogP7.25
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.51
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383900) is (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is C[C@@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is FAIGHBXNXMQXEP-GOSISDBHSA-N. The full InChI is InChI=1S/C34H24BrF6N7O2/c1-18-13-24-27(17-46(18)30(49)21-9-12-26(35)25(15-21)33(36,37)38)48-29(22(16-42-48)14-19-5-3-2-4-6-19)47(31(24)50)23-10-7-20(8-11-23)28-43-32(45-44-28)34(39,40)41/h2-12,15-16,18H,13-14,17H2,1H3,(H,43,44,45)/t18-/m1/s1.
What are the key properties of (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 756.51 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).